Background: Liver injury caused by traditional Chinese medicines (TCMs) is reported from many countries around the world. TCM hepatotoxicity has attracted worldwide concerns.Objective: This study aims to develop a more applicable and optimal tool to evaluate TCM hepatotoxicity. Methods: A quantitative structure-activity relationship (QSAR) analysis was performed based on published data and U.S. Food and Drug Administration's Liver Toxicity Knowledge Base (LTKB). Results: Eleven herbal ingredients with proven liver toxicity in the literature were added into the dataset besides chemicals from LTKB. The finally generated QSAR model yielded a sensitivity of 83.8%, a specificity of 70.1%, and an accuracy of 80.2%. Among the externally tested 20 ingredients from TCMs, 14 hepatotoxic ingredients were all accurately identified by the QSAR model derived from the dataset containing natural hepatotoxins. Conclusions: Adding natural hepatotoxins into the dataset makes the QSAR model more applicable for TCM hepatotoxicity assessment, which provides a right direction in the methodology study for TCM safety evaluation. The generated QSAR model has the practical value to prioritize the hepatotoxicity risk of TCM compounds. Furthermore, an open-access international specialized database on TCM hepatotoxicity should be quickly established.
基金：
National Natural Science Foundation of ChinaNational Natural Science Foundation of China [81501652]
第一作者机构：[1]Beijing 302 Hosp, Clin Trial Ctr, 100 West Fourth Ring Middle Rd, Beijing 100039, Peoples R China;[2]Beijing 302 Hosp, Liver Failure Therapy & Res Ctr, 100 West Fourth Ring Middle Rd, Beijing 100039, Peoples R China;
通讯作者：
通讯机构：[1]Beijing 302 Hosp, Clin Trial Ctr, 100 West Fourth Ring Middle Rd, Beijing 100039, Peoples R China;[2]Beijing 302 Hosp, Liver Failure Therapy & Res Ctr, 100 West Fourth Ring Middle Rd, Beijing 100039, Peoples R China;[4]Capital Med Univ, Beijing Anzhen Hosp, Emergency & Crit Care Ctr, 2 Anzhen Rd, Beijing 100029, Peoples R China
推荐引用方式(GB/T 7714)：
Zhao Pan,Liu Bin,Wang Chunya.Hepatotoxicity evaluation of traditional Chinese medicines using a computational molecular model[J].CLINICAL TOXICOLOGY.2017,55(9):996-1000.doi:10.1080/15563650.2017.1333123.
APA：
Zhao, Pan,Liu, Bin&Wang, Chunya.(2017).Hepatotoxicity evaluation of traditional Chinese medicines using a computational molecular model.CLINICAL TOXICOLOGY,55,(9)
MLA：
Zhao, Pan,et al."Hepatotoxicity evaluation of traditional Chinese medicines using a computational molecular model".CLINICAL TOXICOLOGY 55..9(2017):996-1000
